Applied Quantum Chemistry

Per-Olov Lowdin and Bernard Pullman, Molecular Orbitals in Chemistry, Physics, and Biology A Tribute to R. S. Mulliken, Academic Press, New York, 1964. 

Charles A. Coulson and Andrew Streitwieser, Dictionary of n-Electron Calculations, Pergamon, New York, 1965. 

Per-Olov Lowdin, Quantum Theory of Atoms, Molecules, and the Solid State, Academic Press, New York, 1966. 

Ruben Pauncz, Studies in Physics and Chemistry, No. 4. Alternant Molecular Orbital Method, Saunders, Philadelphia, 1967. 

Kruglyak, V. S. Kvakush, and G. G. Dyadyusha, Methods of Calculation for Quantum Chemistry, No. 1 Calculation of Pi-Electron Structures of Molecules by the Simple Methods of Molecular Orbitals, Naukova Dumka, Kiev, 1967. 

---

G. Naray-Szabo, P. R. Surjan, J. G. Aiigyan, Applied Quantum Chemistry D. Reidel, Dordrecht (1987). 

P. Hofmann, Organometallic Reactivity and Applied Quantum Chemistry - Some Aspects of CH Activation, in Organometallics in Organic Synthesis, (A. deMeijere, H. tomDieck, Edits.), p.l ff, Springer, Berlin, 1987 see also [5]. 

McGlynn, S. P., Vanquickenborne, L. G., Kinoshita, M Carroll, D. G. Introduction to applied quantum chemistry. New York Holt, Rinehart and Winston 1972... 

We hope the reader has been convinced that it is technically feasible to describe a photochemical reaction coordinate, from energy absorption to photoproduct formation, by means of methods that are available in standard quantum chemistry packages such as Gaussian (e.g., OPT = Conical). The conceptual problems that need to be understood in order to apply quantum chemistry to photochemistry problems relate mainly to the characterization of the conical intersection funnel. We hope that the theoretical discussion of these problems and the examples given in the last section can provide the information necessary for the reader to attempt such computations. 

S.P. McGlynn, L.G. Vangguickenbone, M Kinoshita and D.G. Carroll, Introd. To Applied Quantum Chemistry, Holt, Rinehart and Winston, New York (1972). 

S. P. McGlynn, Introduction to Applied Quantum Chemistry, Holt, Rinehart, and... 

G. M. Zhidomirov, A. A. Bagatur yants, and I. A. Abronin, Applied Quantum Chemistry Calculation of Reactivity and Mechanisms of Chemical Reactions, Khimiya, Moscow, 1979. 

Vedene H. Smith and Henry F. Schaefer, Applied Quantum Chemistry. Proceedings of the Nobel Laureate Symposium on Applied Quantum Chemistry, Honolulu, Hawaii, December 16-21, 1984, Reidel, Dordrecht, 1986. 

Naray-Szabo, G., Surjan, P.R., and Angyan, J.G. (1986) Applied Quantum Chemistry, Akademiai Kiado-Reidel, Budapest-Dordrecht. 

The second covers the prediction of the relative stability of tautomers in vapor phase and the estimation of the tautomeric constant in this phase, prediction of the influence of substituents (e.g., methyl group, halogen atom) on the shift of tautomeric equilibrium (the relative change of tautomeric constant caused by substituents), and even the estimation of the stability of defined tautomers in solution. Obtaining these properties is much more complicated. The difficulties connected with an attempt to apply quantum chemistry in this case will be discussed in the next section. 

Naray-Szabo, G. Applied quantum chemistry Dordrecht Boston,... 

One of the most significant advances made in applied quantum chemistry in the past 20 years is the development of computationally workable schemes based on the analytical energy derivatives able to determine stationary points, transition states, high-order saddle points, and conical intersections on multidimensional PES. The determination of equilibrium geometries, transition states, and reaction paths on ground-state potentials has become almost a routine at many levels of calculation (SCF, MP2, DFT, MC-SCF, CCSD, Cl) for molecular systems of chemical interest. 

While methods of the first generation were only of limited use for chemical applications, those of the second generation had a large impact on applied quantum chemistry. They were especially successful for transition metal compounds for which traditional quantum chemical methods has serious problems, due to the strong dependence of the correlation energy on the occupancy of the d-shell. Even systems with partially filled /-shells could be treated successfully by DFT [232]. 

G. N ray-Szabd, P.R. Surjan, J.G. Angyan Applied Quantum Chemistry. 1987... 

---